[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C22H29F3N4O3Si — CID 150291106

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIInChI=1S/C22H29F3N4O3Si/c1-21(2,3)33(4,5)32-17-7-9-19(27-15-17)31-20(30)29-12-10-28(11-13-29)18-8-6-16(14-26-18)22(23,24)25/h6-9,14-15H,10-13H2,1-5H3
InChIKeyGHPLIFOMJYFDKQ-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.20
Rot. Bonds4

About [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 150291106) has the molecular formula C22H29F3N4O3Si and a molecular weight of 482.58 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID150291106
Molecular FormulaC22H29F3N4O3Si
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1
InChIInChI=1S/C22H29F3N4O3Si/c1-21(2,3)33(4,5)32-17-7-9-19(27-15-17)31-20(30)29-12-10-28(11-13-29)18-8-6-16(14-26-18)22(23,24)25/h6-9,14-15H,10-13H2,1-5H3
InChIKeyGHPLIFOMJYFDKQ-UHFFFAOYSA-N
XLogP5.20
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 155632607
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
2-(4-propan-2-ylphenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 27809887
N-(4-ethoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 122176304
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 51163234
N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
CID 37096307
(2,6-dimethylmorpholin-4-yl)-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 17447797
[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 11419069

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 150291106) is [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)[Si](C)(C)Oc1ccc(OC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GHPLIFOMJYFDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3Si/c1-21(2,3)33(4,5)32-17-7-9-19(27-15-17)31-20(30)29-12-10-28(11-13-29)18-8-6-16(14-26-18)22(23,24)25/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 150291106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).